2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide

C12H11N3O2 — CID 67416417

IUPAC2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H11N3O2/c1-7(2)11(16)14-9-3-4-10-8(5-9)6-13-15-12(10)17/h3-6H,1H2,2H3,(H,14,16)(H,15,17)
InChIKeyYQWVUKQNFHBNSL-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.44
Rot. Bonds2

About 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide

2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide (PubChem CID 67416417) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide
PubChem CID67416417
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C12H11N3O2/c1-7(2)11(16)14-9-3-4-10-8(5-9)6-13-15-12(10)17/h3-6H,1H2,2H3,(H,14,16)(H,15,17)
InChIKeyYQWVUKQNFHBNSL-UHFFFAOYSA-N
XLogP1.44
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide (CID 67416417) is 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide is C=C(C)C(=O)Nc1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide?
The InChIKey is YQWVUKQNFHBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-7(2)11(16)14-9-3-4-10-8(5-9)6-13-15-12(10)17/h3-6H,1H2,2H3,(H,14,16)(H,15,17).
What are the key properties of 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide?
2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide has a molecular weight of 229.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-oxo-2H-phthalazin-6-yl)prop-2-enamide is sourced from PubChem (CID 67416417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).